PubChemLite - N-{4-[3-(1-benzofuran-2-yl-ethyl)-thioureido]-2-trifluoromethyl-phenyl}-2-fluoro-benzamide (C25H19F4N3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(O2)CCNC(=S)NC3=CC(=C(C=C3)NC(=O)C4=CC=CC=C4F)C(F)(F)F

InChI

InChI=1S/C25H19F4N3O2S/c26-20-7-3-2-6-18(20)23(33)32-21-10-9-16(14-19(21)25(27,28)29)31-24(35)30-12-11-17-13-15-5-1-4-8-22(15)34-17/h1-10,13-14H,11-12H2,(H,32,33)(H2,30,31,35)

InChIKey

XFKVATMMRRTKKJ-UHFFFAOYSA-N

Compound name

N-[4-[2-(1-benzofuran-2-yl)ethylcarbamothioylamino]-2-(trifluoromethyl)phenyl]-2-fluorobenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	502.12068	215.4
[M+Na]+	524.10262	222.7
[M-H]-	500.10612	221.7
[M+NH4]+	519.14722	223.2
[M+K]+	540.07656	215.7
[M+H-H2O]+	484.11066	203.2
[M+HCOO]-	546.11160	229.4
[M+CH3COO]-	560.12725	244.0
[M+Na-2H]-	522.08807	216.0
[M]+	501.11285	214.8
[M]-	501.11395	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.12068

215.4

[M+Na]+

524.10262

222.7

[M-H]-

500.10612

221.7

[M+NH4]+

519.14722

223.2

[M+K]+

540.07656

215.7

[M+H-H2O]+

484.11066

203.2

[M+HCOO]-

546.11160

229.4

[M+CH3COO]-

560.12725

244.0

[M+Na-2H]-

522.08807

216.0

[M]+

501.11285

214.8

[M]-

501.11395

214.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-{4-[3-(1-benzofuran-2-yl-ethyl)-thioureido]-2-trifluoromethyl-phenyl}-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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